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US11458138, Example 287

E3L027836
Internal ID: BDB027836
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027836/BDB027836.sdf
Basic Properties
Compound ID
E3L027836
Internal ID
BDB027836
Molecular formula
C14H13F3N6
Molecular weight
322.294000
Exact mass
322.115379
XLogP
3.2556
TPSA
79.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
GTDNROOVOBKLDL-UHFFFAOYSA-N
SMILES
CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
Aliases
BDBM574407 (preferred) US11458138, Example 287 (source_name) BDBM574407 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM574407 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574407 Open - 10.7270/Q21Z47NH
PubChem CID135368409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027836/BDB027836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027836/BDB027836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027836/BDB027836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027836/BDB027836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027836/BDB027836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574407 IC50 2 nM Very high DOI: 10.7270/Q21Z47NH 1